Molecular Quantum Circuit Design: A Graph-Based Approach

Abstract

Science is rich in abstract concepts that capture complex processes in astonishingly simple ways. A prominent example is the reduction of molecules to simple graphs. This work introduces a design principle for parametrized quantum circuits based on chemical graphs, providing a way forward in three major obstacles in quantum circuit design for molecular systems: Operator ordering, parameter initialization and initial state preparation. It allows physical interpretation of each individual component and provides an heuristic to qualitatively estimate the difficulty of preparing ground states for individual instances of molecules.

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• Virtual Reality for Understanding Artificial-Intelligence-driven Scientific Discovery with an Application in Quantum Optics
• Multireference error mitigation for quantum computation of chemistry
• Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
• Meta-Designing Quantum Experiments with Language Models
• State Specific Measurement Protocols for the Variational Quantum Eigensolver
• Batched Line Search Strategy for Navigating through Barren Plateaus in Quantum Circuit Training